Molecule card · MolClass #1697

Calciferol

Calciferol: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: CalciferolFlucanozole Synergizer · compound_name
MolClass ID: 1697
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C(CCCC12(C))=CC=C3CC(O)CCC3(=C)
Standard InChI: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
Stored Murcko scaffold: C(C=C1CCCC2CCCC12)=C3[CH]CCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Cholecalciferol#1530
57333-96-7#3116
67-97-0#4910
57333-96-7#8472
100#11797
HMDB06228#24316
103248073#25350
103207422#25378
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C#155304

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.88; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Flucanozole Synergizer
Dataset #3 · Calciferol